7-[3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-methylamino]propoxy]-2-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-pent-2-enyl]benzimidazole-5-carboxamide

C31H38N8O6 — CID 164587869

About 7-[3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-methylamino]propoxy]-2-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-pent-2-enyl]benzimidazole-5-carboxamide

7-[3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-methylamino]propoxy]-2-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-pent-2-enyl]benzimidazole-5-carboxamide (PubChem CID 164587869) has the molecular formula C31H38N8O6 and a molecular weight of 618.70 g/mol. Its IUPAC name is 7-[3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-methylamino]propoxy]-2-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-pent-2-enyl]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 7-[3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-methylamino]propoxy]-2-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-pent-2-enyl]benzimidazole-5-carboxamide
• PubChem CID: 164587869
• Molecular Formula: C31H38N8O6
• Molecular Weight: 618.70 g/mol
• Exact Mass: 618.29
• IUPAC Name: 7-[3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-methylamino]propoxy]-2-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-pent-2-enyl]benzimidazole-5-carboxamide
• SMILES: CC/C=C/Cn1c(NC(=O)c2cc(C)n(CC)n2)nc2cc(C(N)=O)cc(OCCCN(C)C(=O)CCN3C(=O)C=CC3=O)c21
• InChI: InChI=1S/C31H38N8O6/c1-5-7-8-14-38-28-22(33-31(38)34-30(44)23-17-20(3)39(6-2)35-23)18-21(29(32)43)19-24(28)45-16-9-13-36(4)25(40)12-15-37-26(41)10-11-27(37)42/h7-8,10-11,17-19H,5-6,9,12-16H2,1-4H3,(H2,32,43)(H,33,34,44)/b8-7+
• InChIKey: VIDLJDPUHBPMJW-BQYQJAHWSA-N
• XLogP: 2.42
• TPSA: 174.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.70
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-methylamino]propoxy]-2-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-pent-2-enyl]benzimidazole-5-carboxamide?

The IUPAC name of 7-[3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-methylamino]propoxy]-2-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-pent-2-enyl]benzimidazole-5-carboxamide (CID 164587869) is 7-[3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-methylamino]propoxy]-2-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-pent-2-enyl]benzimidazole-5-carboxamide.

What is the SMILES notation for 7-[3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-methylamino]propoxy]-2-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-pent-2-enyl]benzimidazole-5-carboxamide?

The canonical SMILES for 7-[3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-methylamino]propoxy]-2-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-pent-2-enyl]benzimidazole-5-carboxamide is CC/C=C/Cn1c(NC(=O)c2cc(C)n(CC)n2)nc2cc(C(N)=O)cc(OCCCN(C)C(=O)CCN3C(=O)C=CC3=O)c21.

What is the InChIKey of 7-[3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-methylamino]propoxy]-2-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-pent-2-enyl]benzimidazole-5-carboxamide?

The InChIKey is VIDLJDPUHBPMJW-BQYQJAHWSA-N. The full InChI is InChI=1S/C31H38N8O6/c1-5-7-8-14-38-28-22(33-31(38)34-30(44)23-17-20(3)39(6-2)35-23)18-21(29(32)43)19-24(28)45-16-9-13-36(4)25(40)12-15-37-26(41)10-11-27(37)42/h7-8,10-11,17-19H,5-6,9,12-16H2,1-4H3,(H2,32,43)(H,33,34,44)/b8-7+.

What are the key properties of 7-[3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-methylamino]propoxy]-2-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-pent-2-enyl]benzimidazole-5-carboxamide?

7-[3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-methylamino]propoxy]-2-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-pent-2-enyl]benzimidazole-5-carboxamide has a molecular weight of 618.70 g/mol, XLogP of 2.42, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-methylamino]propoxy]-2-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-pent-2-enyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 164587869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).